Subject: molecular docking startup:summary

From: "michael hanlon (BITS)" <[email-masked]>
Date: Mon, 4 Mar 2002 16:22:17 -0000

in response to guidance fo a newcomer to molecular docking:

1. please check out Glide from Schrödinger Inc.
see www.schrodinger.com

We also offer complete solutions for docking:
i.e. Glide installed on a ready to use IBM-Linux cluster together with our
partner
IBM.

Please contact [email-masked] if you need further
information.

2.Reviews in Computational Chemistry (KB Lipkowitz, DB Boyd, Eds.) Vol. 17,
Wiley-VCH, New York 2001 contains comprehensive reviews on protein/ligand
and
protein/protein docking.

3. In my own experience of Docking packages I have found GOLD (Gareth Jones
1997) to be the most a) user friendly and b) reliable - so I would
recommend that you start here. However, it has limitations - and if you
are looking to dock largely hydrophobic ligands into hydrophobic
structures it probably will frustrate you......saying that so will a lot
of the other packages out there. 

Dr. Mike Hanlon
Molecular Biology Computing Support
BBSRC Bioscience IT Services
West Common
Harpenden
Herts AL5 2JE 
Phone: 01582 714904
Email: [email-masked]
Web: http://www.molbiol.bbsrc.ac.uk